2-bromo-1-methoxy-4-nitrobenzene

• ChemBase ID: 6976
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1c(cc(c(c1)OC)Br)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
• InChIKey: JMUDXQVNBZCQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methoxy-4-nitrobenzene
• IUPAC Traditional name: 2-bromo-1-methoxy-4-nitrobenzene
• Synonyms: 2-Bromo-4-nitroanisole; 2-Bromo-1-methoxy-4-nitrobenzene; 2-Bromo-4-nitroanisole; 2-溴-4-硝基苯甲醚

Database IDs

• CAS Number: 5197-28-4
• EC Number: 225-983-5
• MDL Number: MFCD00041242
• Beilstein Number: 2556372
• PubChem SID: 24880236; 160970283
• PubChem CID: 78870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5243113
• LogD (pH = 7.4): 2.5243113
• Log P: 2.5243113
• Molar Refractivity: 46.4645 cm^3
• Polarizability: 17.76003 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-108°C; 104-106 °C(lit.); 104-106°C; 105-108°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H3(NO2)OCH3

DETAILS

Sigma Aldrich - 565407

Packaging
5, 25 g in glass bottle